CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43892 (13290)

Formula C₁₂H₂₃NO₇

MW 293.32

InChIKey NGGZJRAGGXAXNO-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP -1.6275

PSA 117.48

MR 67.4261

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.92792

PM7_Total_Energy_ev -4037.8629

PM7_Electronic_Energy_ev -29038.25219

PM7_Dipole_Debye 5.12499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev 0.958

PM7_COSMO_Area_square_ang 306.5

PM7_COSMO_Volue_cubic_ang 350.22

PM7_Electron_Affinity_ev -0.958

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 10.742

PM7_Global_Hardness_ev 5.371

PM7_Global_Softness_ev 0.1861850679575498

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.34275

PM7_Electrophilicity_ev 1.8129369763544965

OPENEYE_Name (2~{S})-2,4-dihydroxy-~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-4-hydroxy-5,6-dimethoxy-2-methyl-tetrahydropyran-3-yl]butanamide

SMILES C(=O)(C(CCO)O)NC1C(C(C(OC1C)OC)OC)O

Canonical_SMILES OCC[C@@H](C(=O)N[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)OC)OC)O

InChI 1/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/f/h13H

InChI_3D 1S/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7+,8-,9+,10+,12+/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,5,12,2,3,4,1,6,13,17,18,16,14,19,20,15/F:m/rA:43cCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;;;;s10;s1s10;s1s2;d1;s5s6;s3;s11;s12;s4s8;s6s9;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.8375,.8429,0;1.5589,3.3794,0;-3.1277,-3.2044,0;-3.4679,-4.1447,0;-2.7875,-2.264,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;0,2.0104,0;1.1236,-1.3417,0;-3.8081,-5.0851,0;-3.7279,-1.9238,0;1.8525,.6702,0;1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-2.6575,-3.3745,0;-3.5979,-3.0343,0;-3.9381,-3.9746,0;-2.9978,-4.3148,0;-2.3173,-2.4341,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-4.3004,-5.1729,0;-3.8157,-1.4316,0;

Duplicates ChEBI43892

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43892.sdf

Formula	C₁₂H₂₃NO₇
MW	293.32
InChIKey	NGGZJRAGGXAXNO-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	-1.6275
PSA	117.48
MR	67.4261
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.92792
PM7_Total_Energy_ev	-4037.8629
PM7_Electronic_Energy_ev	-29038.25219
PM7_Dipole_Debye	5.12499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	0.958
PM7_COSMO_Area_square_ang	306.5
PM7_COSMO_Volue_cubic_ang	350.22
PM7_Electron_Affinity_ev	-0.958
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	10.742
PM7_Global_Hardness_ev	5.371
PM7_Global_Softness_ev	0.1861850679575498
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.34275
PM7_Electrophilicity_ev	1.8129369763544965
OPENEYE_Name	(2~{S})-2,4-dihydroxy-~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-4-hydroxy-5,6-dimethoxy-2-methyl-tetrahydropyran-3-yl]butanamide
SMILES	C(=O)(C(CCO)O)NC1C(C(C(OC1C)OC)OC)O
Canonical_SMILES	OCC[C@@H](C(=O)N[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)OC)OC)O
InChI	1/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/f/h13H
InChI_3D	1S/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7+,8-,9+,10+,12+/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,5,12,2,3,4,1,6,13,17,18,16,14,19,20,15/F:m/rA:43cCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;;;;s10;s1s10;s1s2;d1;s5s6;s3;s11;s12;s4s8;s6s9;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.8375,.8429,0;1.5589,3.3794,0;-3.1277,-3.2044,0;-3.4679,-4.1447,0;-2.7875,-2.264,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;0,2.0104,0;1.1236,-1.3417,0;-3.8081,-5.0851,0;-3.7279,-1.9238,0;1.8525,.6702,0;1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-2.6575,-3.3745,0;-3.5979,-3.0343,0;-3.9381,-3.9746,0;-2.9978,-4.3148,0;-2.3173,-2.4341,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-4.3004,-5.1729,0;-3.8157,-1.4316,0;
Duplicates	ChEBI43892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43892.sdf